CID 39314790

1144446-66-1

Structural Information

Molecular Formula

C₁₂H₁₁BrN₂O₃

SMILES

C1=CC2=C(C=CN2CC(=O)NCC(=O)O)C=C1Br

InChI

InChI=1S/C12H11BrN2O3/c13-9-1-2-10-8(5-9)3-4-15(10)7-11(16)14-6-12(17)18/h1-5H,6-7H2,(H,14,16)(H,17,18)

InChIKey

LBOQYICFOSIWMN-UHFFFAOYSA-N

Compound name

2-[[2-(5-bromoindol-1-yl)acetyl]amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 309.9953 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	311.002576	160.4
[M+Na]+	332.984518	171.7
[M-H]-	308.988024	165.5
[M+NH4]+	328.029123	179.4
[M+K]+	348.958458	160.1
[M+H-H2O]+	292.992560	159.3
[M+HCOO]-	354.993501	180.7
[M+CH3COO]-	369.009151	199.7
[M+Na-2H]-	330.969966	165.7
[M]+	309.99475142	180.8
[M]-	309.99584858	180.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe